MMsINC Database Search


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MMsINC code: MMs00593196

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1c2c(ccc(c2)C)C(CC1=O)c1ccccc1

InChI:

InChI=1/C16H14O2/c1-11-7-8-13-14(12-5-3-2-4-6-12)10-16(17)18-15(13)9-11/h2-9,14H,10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8013 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.32495	SlogP: 3.43602	Reactive groups: 0

Topological Properties
Globularity: 0.131274	Sterimol/B1: 2.53669	Sterimol/B2: 3.70652	Sterimol/B3: 3.878
Sterimol/B4: 7.50356	Sterimol/L: 12.7634

Surface and Volume Properties
Accessible surface: 456.775	Positive charged surface: 254.988	Negative charged surface: 201.786	Volume: 237.75
Hydrophobic surface: 393.741	Hydrophilic surface: 63.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.